(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid

C17H15FINO4S — CID 174821526

IUPAC(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H15FINO4S/c18-13-3-7-15(8-4-13)25(23,24)17(9-10-20(11-17)16(21)22)12-1-5-14(19)6-2-12/h1-8H,9-11H2,(H,21,22)/t17-/m1/s1
InChIKeySHOYYUPVFKTXEU-QGZVFWFLSA-N
MW475.28 g/mol
LogP3.48
Rot. Bonds3

About (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid

(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 174821526) has the molecular formula C17H15FINO4S and a molecular weight of 475.28 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
PubChem CID174821526
Molecular FormulaC17H15FINO4S
Molecular Weight475.28 g/mol
Exact Mass474.98
IUPAC Name(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H15FINO4S/c18-13-3-7-15(8-4-13)25(23,24)17(9-10-20(11-17)16(21)22)12-1-5-14(19)6-2-12/h1-8H,9-11H2,(H,21,22)/t17-/m1/s1
InChIKeySHOYYUPVFKTXEU-QGZVFWFLSA-N
XLogP3.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid (CID 174821526) is (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is SHOYYUPVFKTXEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15FINO4S/c18-13-3-7-15(8-4-13)25(23,24)17(9-10-20(11-17)16(21)22)12-1-5-14(19)6-2-12/h1-8H,9-11H2,(H,21,22)/t17-/m1/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 475.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174821526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).